N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide

C25H33N3O6S — CID 46088570

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
SMILESC=CC(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1
InChIInChI=1S/C25H33N3O6S/c1-6-25(29)28-15-13-27(14-16-28)21-18-20(8-10-22(21)32-3)35(30,31)26(2)12-11-19-7-9-23(33-4)24(17-19)34-5/h6-10,17-18H,1,11-16H2,2-5H3
InChIKeyNZHMMHOEQGZNOY-UHFFFAOYSA-N
MW503.62 g/mol
LogP2.41
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide (PubChem CID 46088570) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
PubChem CID46088570
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide
SMILESC=CC(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1
InChIInChI=1S/C25H33N3O6S/c1-6-25(29)28-15-13-27(14-16-28)21-18-20(8-10-22(21)32-3)35(30,31)26(2)12-11-19-7-9-23(33-4)24(17-19)34-5/h6-10,17-18H,1,11-16H2,2-5H3
InChIKeyNZHMMHOEQGZNOY-UHFFFAOYSA-N
XLogP2.41
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(2-ethylbutanoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088653
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088483
[(2S)-1-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46088701
3-[4-(6-chlorohexanoyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088655
ethyl 5-[4-[5-[2-(3,4-dimethoxyphenyl)ethyl-methylsulfamoyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088651
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(3-fluorobenzoyl)piperazin-1-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088484
3-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methylbenzenesulfonamide
CID 46088799
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]benzenesulfonamide
CID 46088839
[(1R)-2-[4-[2-methoxy-5-[methyl(2-phenylethyl)sulfamoyl]phenyl]piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 98418772
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 46088777
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 56587276

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide (CID 46088570) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide is C=CC(=O)N1CCN(c2cc(S(=O)(=O)N(C)CCc3ccc(OC)c(OC)c3)ccc2OC)CC1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is NZHMMHOEQGZNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-6-25(29)28-15-13-27(14-16-28)21-18-20(8-10-22(21)32-3)35(30,31)26(2)12-11-19-7-9-23(33-4)24(17-19)34-5/h6-10,17-18H,1,11-16H2,2-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 503.62 g/mol, XLogP of 2.41, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-(4-prop-2-enoylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 46088570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).